GROMACS version: 2021
GROMACS modification: Yes/No
Here post your question
Dear All, I am trying to install the gromacs 2021, on WSL2 with cuda.
sudo cmake … -DGMX_BUILD_OWN_FFTW=OFF -DREGRESSIONTEST_DOWNLOAD=OFF -DCMAKE_C_COMPILER=gcc -DGMX_GPU=CUDA -DREGRESSIONTEST_PATH=/mnt/c/Users/veeru/Downloads/gromacs/regressiontests-2021
sudo make check
cmake goes fine. while doing check sudo make check, i got many warnings.
79%] Building CXX object src/gromacs/utility/tests/CMakeFiles/utility-test.dir///__/testutils/unittest_main.cpp.o
[ 79%] Linking CXX executable …/…/…/…/bin/utility-test
make[3]: warning: Clock skew detected. Your build may be incomplete.
[ 79%] Built target utility-test
[ 79%] Building NVCC (Device) object src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/mdlib-test_generated_settletestrunners.cu.o
[ 79%] Building NVCC (Device) object src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/mdlib-test_generated_constrtestrunners.cu.o
Scanning dependencies of target mdlib-test
and many more attached in file.
Nevertheless it finished with following error (end of the log below)-
The following tests FAILED:
> 2 - NbLibSamplesTestArgon (Not Run)
> 3 - NbLibSamplesTestMethaneWater (Not Run)
> Errors while running CTest
> make[3]: *** [CMakeFiles/run-ctest-nophys.dir/build.make:58: CMakeFiles/run-ctest-nophys] Error 8
> make[2]: *** [CMakeFiles/Makefile2:2716: CMakeFiles/run-ctest-nophys.dir/all] Error 2
> make[1]: *** [CMakeFiles/Makefile2:2695: CMakeFiles/check.dir/rule] Error 2
> make: *** [Makefile:249: check] Error 2
veeru@DESKTOP-RLC204T:/mnt/c/Users/veeru/Downloads/gromacs/gromacs-2021/build$ sudo make install also gave similar warnings-
make[1]: Warning: File ‘CMakeFiles/Makefile2’ has modification time 61854 s in the future
make[2]: Warning: File ‘src/gromacs/selection/CMakeFiles/scanner.dir/progress.make’ has modification time 61851 s in the future
make[2]: warning: Clock skew detected. Your build may be incomplete.
make[2]: Warning: File ‘src/gromacs/selection/CMakeFiles/scanner.dir/progress.make’ has modification time 61850 s in the future
make[2]: warning: Clock skew detected. Your build may be incomplete.
[ 0%] Built target scanner
gmx pdb2gmx --version
GROMACS version: 2021
Verified release checksum is 3e06a5865d6ff726fc417dea8d55afd37ac3cbb94c02c54c76d7a881c49c5dd8
Precision: mixed
Memory model: 64 bit
MPI library: thread_mpi
OpenMP support: enabled (GMX_OPENMP_MAX_THREADS = 64)
GPU support: CUDA
SIMD instructions: AVX2_256
FFT library: fftw-3.3.8-sse2-avx
RDTSCP usage: enabled
TNG support: enabled
Hwloc support: disabled
Tracing support: disabled
C compiler: /usr/bin/gcc GNU 9.3.0
C compiler flags: -mavx2 -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -O3 -DNDEBUG
C++ compiler: /usr/bin/c++ GNU 9.3.0
C++ compiler flags: -mavx2 -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -O3 -DNDEBUG
CUDA compiler: /usr/local/cuda/bin/nvcc nvcc: NVIDIA (R) Cuda compiler driver;Copyright (c) 2005-2020 NVIDIA Corporation;Built on Wed_Jul_22_19:09:09_PDT_2020;Cuda compilation tools, release 11.0, V11.0.221;Build cuda_11.0_bu.TC445_37.28845127_0
CUDA compiler flags:-std=c++17;-gencode;arch=compute_35,code=sm_35;-gencode;arch=compute_37,code=sm_37;-gencode;arch=compute_50,code=sm_50;-gencode;arch=compute_52,code=sm_52;-gencode;arch=compute_60,code=sm_60;-gencode;arch=compute_61,code=sm_61;-gencode;arch=compute_70,code=sm_70;-Wno-deprecated-gpu-targets;-gencode;arch=compute_35,code=compute_35;-gencode;arch=compute_50,code=compute_50;-gencode;arch=compute_52,code=compute_52;-gencode;arch=compute_60,code=compute_60;-gencode;arch=compute_61,code=compute_61;-gencode;arch=compute_70,code=compute_70;-gencode;arch=compute_75,code=compute_75;-gencode;arch=compute_80,code=compute_80;-use_fast_math;-D_FORCE_INLINES;-mavx2 -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -O3 -DNDEBUG
CUDA driver: 11.30
CUDA runtime: 11.0
Is my isntallation finish properly? or do i need to worry about the warnings? if so, how can i fix them? I have attached the detailed log file. gromacsinstallatuon.log (126.7 KB)
Thank you
Best REgards